N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide

C15H21Cl2N3O4S2 — CID 71819722

IUPACN-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide
SMILESO=C(CNc1cc(Cl)c(Cl)cc1O)N1CCC(NS(=O)(=O)CCS)CC1
InChIInChI=1S/C15H21Cl2N3O4S2/c16-11-7-13(14(21)8-12(11)17)18-9-15(22)20-3-1-10(2-4-20)19-26(23,24)6-5-25/h7-8,10,18-19,21,25H,1-6,9H2
InChIKeyHFVFGVIQRZRSML-UHFFFAOYSA-N
MW442.39 g/mol
LogP1.95
Rot. Bonds7

About N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide

N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide (PubChem CID 71819722) has the molecular formula C15H21Cl2N3O4S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide
PubChem CID71819722
Molecular FormulaC15H21Cl2N3O4S2
Molecular Weight442.39 g/mol
Exact Mass441.04
IUPAC NameN-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide
SMILESO=C(CNc1cc(Cl)c(Cl)cc1O)N1CCC(NS(=O)(=O)CCS)CC1
InChIInChI=1S/C15H21Cl2N3O4S2/c16-11-7-13(14(21)8-12(11)17)18-9-15(22)20-3-1-10(2-4-20)19-26(23,24)6-5-25/h7-8,10,18-19,21,25H,1-6,9H2
InChIKeyHFVFGVIQRZRSML-UHFFFAOYSA-N
XLogP1.95
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide?
The IUPAC name of N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide (CID 71819722) is N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide.
What is the SMILES notation for N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide?
The canonical SMILES for N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide is O=C(CNc1cc(Cl)c(Cl)cc1O)N1CCC(NS(=O)(=O)CCS)CC1.
What is the InChIKey of N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide?
The InChIKey is HFVFGVIQRZRSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O4S2/c16-11-7-13(14(21)8-12(11)17)18-9-15(22)20-3-1-10(2-4-20)19-26(23,24)6-5-25/h7-8,10,18-19,21,25H,1-6,9H2.
What are the key properties of N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide?
N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide has a molecular weight of 442.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]-2-sulfanylethanesulfonamide is sourced from PubChem (CID 71819722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).